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Table 1 Data collection and refinement statistics

From: Crystal structure of the C-terminal globular domain of the third paralog of the Archaeoglobus fulgidus oligosaccharyltransferases

  Native Se-SAD
Data collection statistics a   
Beamline SPring8 BL44XU SPring8 BL44XU
Wavelength (Å) 0.9000 0.9790
Oscillation range (º) 180 1080
Space group C 2 C 2
Cell parameters (Å) a = 180.2, b = 52.9, c = 78.4 a = 181.6, b = 53.5, c = 79.0
Resolution range (Å) 50.0 – 1.90 (1.94 – 1.90) 50.0 – 2.30 (2.34 – 2.30)
Observed reflections 215,719 702,336
Unique reflections 58,464 32,931
Completeness (%) 99.5 (99.3) 99.8 (99.2)
R merge(I)b 0.071 (0.586) 0.175 (> 1)
I / σ(I) 25.0 (2.5) 16.3 (3.6)
Refinement statistics   
Resolution range (Å) 50.0 – 1.90  
No. of protein atoms 5,644  
No. of water molecules 553  
R work /R free c 0.164/0.202 (0.244/0.304)  
Rmsdd from ideality bond length (Å) 0.007  
angles (º) 1.1  
Ramachandran plot (%)e   
  Favored region 98.3  
  Allowed region 1.7  
  Outlier region 0.0  
  1. aValues in parentheses are for the highest resolution shell.
  2. b R merge(I) = (ΣΣ|I i - < I > |)/ΣΣI i, where I i is the intensity of the i th observation and < I > is the mean intensity.
  3. c R work/R free = ∑|F O - F C|/∑|F O|. R work was calculated from the working set (95% of the total reflections). R free was calculated from the test set, using 5% of the total reflections. The test set was not used in refinement.
  4. drmsd, root mean square deviation.
  5. eCalculated using the program RAMPAGE.